2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H25N3O3 — CID 110807199

IUPAC2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-18-8-5-14(13-18)12-16(21)19-6-3-7-20(10-9-19)17(22)15-4-2-11-23-15/h5,8,13,15H,2-4,6-7,9-12H2,1H3
InChIKeyKRUPHWDLKIKPNE-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.81
Rot. Bonds3

About 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110807199) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110807199
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-18-8-5-14(13-18)12-16(21)19-6-3-7-20(10-9-19)17(22)15-4-2-11-23-15/h5,8,13,15H,2-4,6-7,9-12H2,1H3
InChIKeyKRUPHWDLKIKPNE-UHFFFAOYSA-N
XLogP0.81
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813882
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110807199) is 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cn1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)c1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KRUPHWDLKIKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-18-8-5-14(13-18)12-16(21)19-6-3-7-20(10-9-19)17(22)15-4-2-11-23-15/h5,8,13,15H,2-4,6-7,9-12H2,1H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 319.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110807199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).